1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid

C13H18N2O3S — CID 126833545

IUPAC1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)c2csc(C(C)(C)C)n2)C1
InChIInChI=1S/C13H18N2O3S/c1-12(2,3)10-14-8(5-19-10)9(16)15-6-13(4,7-15)11(17)18/h5H,6-7H2,1-4H3,(H,17,18)
InChIKeyHKHCAOKRGDAEQR-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.99
Rot. Bonds2

About 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid

1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid (PubChem CID 126833545) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid
PubChem CID126833545
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)c2csc(C(C)(C)C)n2)C1
InChIInChI=1S/C13H18N2O3S/c1-12(2,3)10-14-8(5-19-10)9(16)15-6-13(4,7-15)11(17)18/h5H,6-7H2,1-4H3,(H,17,18)
InChIKeyHKHCAOKRGDAEQR-UHFFFAOYSA-N
XLogP1.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid?
The IUPAC name of 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid (CID 126833545) is 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid?
The canonical SMILES for 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid is CC1(C(=O)O)CN(C(=O)c2csc(C(C)(C)C)n2)C1.
What is the InChIKey of 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid?
The InChIKey is HKHCAOKRGDAEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-12(2,3)10-14-8(5-19-10)9(16)15-6-13(4,7-15)11(17)18/h5H,6-7H2,1-4H3,(H,17,18).
What are the key properties of 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid?
1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 126833545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).